Information card for entry 2017340

Structure parameters

• Chemical name: 2-(4-aminophenyl)-1-phenylhydrazin-1-ium 3-carboxy-4-hydroxybenzenesulfonate methanol solvate
• Formula: C20 H21 N3 O7 S
• Calculated formula: C20 H21 N3 O7 S
• SMILES: N(=[NH+]c1ccccc1)c1ccc(N)cc1.S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.OC
• Title of publication: Proton transfer <i>versus</i> nontransfer in compounds of the diazo-dye precursor 4-(phenyldiazenyl)aniline (aniline yellow) with strong organic acids: the 5-sulfosalicylate and the dichroic benzenesulfonate salts, and the 1:2 adduct with 3,5-dinitrobenzoic acid
• Authors of publication: Smith, Graham; Wermuth, Urs D.; Young, David J.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o543 - o548
• a: 8.7174 ± 0.0007 Å
• b: 20.116 ± 0.0016 Å
• c: 11.8827 ± 0.0009 Å
• α: 90°
• β: 97.145 ± 0.002°
• γ: 90°
• Cell volume: 2067.6 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes